REMARK SPARTA+ Protein Chemical Shift Prediction Table REMARK REMARK All chemical shifts are reported in ppm: REMARK REMARK SS_SHIFT is the predicted secondary chemical shift. REMARK SHIFT is the predicted chemical shift. REMARK RC_SHIFT is the random coil chemical shift. REMARK HM_SHIFT is the ring current shift; a correction REMARK of 0.6 times this value is applied. REMARK EF_SHIFT is the adjustment for electric field effect, REMARK applied to proton shifts only. REMARK SIGMA is the estimated prediction error. REMARK REMARK Reference: REMARK Y. Shen and A. Bax: SPARTA+: a modest improvement in empirical NMR REMARK chemical shift prediction by means of an artificial neural network. REMARK J. Biomol. NMR 48, 13-22 (2010). DATA SOURCE 3ccu_1_K DATA FIRST_RESID 1 DATA SEQUENCE MEALGADVTQ GLEKGSLITC ADNTGARELK VISVHGYSGT KNRHPKAGLG DATA SEQUENCE DKITVSVTKG TPEMRRQVLE AVVVRQRKPI RRPDGTRVKF EDNAAVIVDE DATA SEQUENCE NEDPRGTELK GPIAREVAQR FGSVASAATM IV VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.284 176.300 -0.026 0.000 1.140 1 M CA 0.000 55.301 55.300 0.001 0.000 0.988 1 M CB 0.000 32.601 32.600 0.002 0.000 1.302 2 E N 1.207 121.367 120.200 -0.066 0.000 2.338 2 E HA 0.529 4.879 4.350 0.000 0.000 0.272 2 E C -0.347 176.218 176.600 -0.057 0.000 1.029 2 E CA -0.177 56.184 56.400 -0.065 0.000 0.872 2 E CB 1.318 30.962 29.700 -0.093 0.000 1.015 2 E HN 0.607 nan 8.360 nan 0.000 0.417 3 A N 5.100 127.899 122.820 -0.034 0.000 2.567 3 A HA -0.060 4.260 4.320 0.000 0.000 0.240 3 A C 1.092 178.659 177.584 -0.029 0.000 1.053 3 A CA 0.133 52.157 52.037 -0.022 0.000 0.755 3 A CB 0.158 19.151 19.000 -0.012 0.000 0.978 3 A HN 0.926 nan 8.150 nan 0.000 0.507 4 L N 2.512 123.725 121.223 -0.017 0.000 2.056 4 L HA 0.006 4.346 4.340 0.000 0.000 0.207 4 L C 1.964 178.833 176.870 -0.001 0.000 1.078 4 L CA 1.580 56.413 54.840 -0.012 0.000 0.749 4 L CB -0.346 41.719 42.059 0.011 0.000 0.901 4 L HN 1.240 nan 8.230 nan 0.000 0.433 5 G N -0.504 108.299 108.800 0.004 0.000 2.130 5 G HA2 -0.060 3.900 3.960 0.000 0.000 0.216 5 G HA3 -0.060 3.900 3.960 0.000 0.000 0.216 5 G C 0.023 174.933 174.900 0.016 0.000 0.999 5 G CA 0.058 45.163 45.100 0.007 0.000 0.686 5 G HN 0.749 nan 8.290 nan 0.000 0.515 6 A N -0.827 122.006 122.820 0.021 0.000 2.582 6 A HA 0.632 4.952 4.320 0.000 0.000 0.297 6 A C -1.138 176.465 177.584 0.031 0.000 1.059 6 A CA -0.288 51.766 52.037 0.028 0.000 0.705 6 A CB 0.843 19.867 19.000 0.039 0.000 1.279 6 A HN 0.220 nan 8.150 nan 0.000 0.404 7 D N 0.747 121.164 120.400 0.029 0.000 2.277 7 D HA 0.483 5.123 4.640 0.000 0.000 0.249 7 D C -0.326 175.996 176.300 0.037 0.000 1.134 7 D CA 0.437 54.455 54.000 0.030 0.000 0.863 7 D CB 1.438 42.252 40.800 0.025 0.000 1.143 7 D HN 0.312 nan 8.370 nan 0.000 0.458 8 V N 2.512 122.450 119.914 0.039 0.000 2.459 8 V HA 0.381 4.501 4.120 0.000 0.000 0.295 8 V C 0.266 176.382 176.094 0.036 0.000 1.029 8 V CA -0.809 61.517 62.300 0.043 0.000 0.874 8 V CB 1.958 33.809 31.823 0.047 0.000 0.985 8 V HN 0.505 nan 8.190 nan 0.000 0.438 9 T N 4.342 118.917 114.554 0.035 0.000 2.762 9 T HA 0.270 4.620 4.350 0.000 0.000 0.303 9 T C 0.002 174.715 174.700 0.022 0.000 0.977 9 T CA -0.304 61.812 62.100 0.027 0.000 0.961 9 T CB 0.443 69.326 68.868 0.025 0.000 0.944 9 T HN 0.693 nan 8.240 nan 0.000 0.481 10 Q N 1.727 121.534 119.800 0.012 0.000 2.264 10 Q HA 0.237 4.577 4.340 0.000 0.000 0.296 10 Q C 1.420 177.417 176.000 -0.004 0.000 1.103 10 Q CA 0.299 56.098 55.803 -0.007 0.000 0.967 10 Q CB 0.248 28.962 28.738 -0.039 0.000 1.090 10 Q HN 0.855 nan 8.270 nan 0.000 0.379 11 G N 3.070 111.871 108.800 0.001 0.000 2.986 11 G HA2 0.196 4.156 3.960 0.000 0.000 0.213 11 G HA3 0.196 4.156 3.960 0.000 0.000 0.213 11 G C 0.023 174.922 174.900 -0.002 0.000 1.156 11 G CA -0.074 45.030 45.100 0.007 0.000 0.763 11 G HN 0.405 nan 8.290 nan 0.000 0.547 12 L N -0.229 120.984 121.223 -0.018 0.000 2.303 12 L HA 0.670 5.010 4.340 0.000 0.000 0.266 12 L C -0.360 176.491 176.870 -0.031 0.000 1.011 12 L CA -0.923 53.904 54.840 -0.022 0.000 0.818 12 L CB 2.084 44.124 42.059 -0.032 0.000 1.326 12 L HN -0.017 nan 8.230 nan 0.000 0.435 13 E N 0.118 120.308 120.200 -0.017 0.000 2.392 13 E HA 0.266 4.616 4.350 0.000 0.000 0.269 13 E C -1.357 175.229 176.600 -0.024 0.000 0.924 13 E CA -1.100 55.296 56.400 -0.008 0.000 0.784 13 E CB 2.830 32.564 29.700 0.056 0.000 1.292 13 E HN 0.339 nan 8.360 nan 0.000 0.447 14 K N 0.332 120.715 120.400 -0.028 0.000 2.436 14 K HA 0.104 4.424 4.320 0.000 0.000 0.282 14 K C 0.558 177.129 176.600 -0.048 0.000 1.044 14 K CA 1.341 57.606 56.287 -0.036 0.000 1.028 14 K CB -0.157 32.325 32.500 -0.030 0.000 0.919 14 K HN 0.756 nan 8.250 nan 0.000 0.474 15 G N 2.258 111.034 108.800 -0.039 0.000 2.253 15 G HA2 -0.223 3.737 3.960 0.000 0.000 0.209 15 G HA3 -0.223 3.737 3.960 0.000 0.000 0.209 15 G C -0.033 174.850 174.900 -0.028 0.000 0.997 15 G CA -0.004 45.072 45.100 -0.040 0.000 0.640 15 G HN 0.630 nan 8.290 nan 0.000 0.496 16 S N 0.609 116.295 115.700 -0.024 0.000 2.568 16 S HA 0.522 4.992 4.470 0.000 0.000 0.282 16 S C 0.438 175.027 174.600 -0.020 0.000 1.338 16 S CA 0.149 58.339 58.200 -0.017 0.000 1.045 16 S CB 0.688 63.879 63.200 -0.016 0.000 0.873 16 S HN 0.423 nan 8.310 nan 0.000 0.516 17 L N 4.508 125.722 121.223 -0.016 0.000 2.280 17 L HA 0.594 4.934 4.340 0.000 0.000 0.287 17 L C 0.042 176.902 176.870 -0.018 0.000 1.023 17 L CA -0.423 54.407 54.840 -0.017 0.000 0.819 17 L CB 0.535 42.586 42.059 -0.013 0.000 1.212 17 L HN 0.612 nan 8.230 nan 0.000 0.420 18 I N -1.186 119.370 120.570 -0.024 0.000 3.170 18 I HA 0.626 4.796 4.170 0.000 0.000 0.312 18 I C -0.135 175.964 176.117 -0.029 0.000 1.085 18 I CA -0.730 60.554 61.300 -0.028 0.000 0.999 18 I CB 2.178 40.155 38.000 -0.038 0.000 1.233 18 I HN 0.244 nan 8.210 nan 0.000 0.467 19 T N 1.480 116.015 114.554 -0.032 0.000 2.889 19 T HA 0.169 4.519 4.350 0.000 0.000 0.291 19 T C -0.444 174.231 174.700 -0.041 0.000 0.995 19 T CA -0.226 61.855 62.100 -0.031 0.000 1.092 19 T CB 0.851 69.702 68.868 -0.027 0.000 0.954 19 T HN 0.665 nan 8.240 nan 0.000 0.506 20 C N 4.337 123.614 119.300 -0.037 0.000 2.135 20 C HA 0.623 5.083 4.460 0.000 0.000 0.345 20 C C 1.259 176.224 174.990 -0.041 0.000 1.067 20 C CA -0.983 58.008 59.018 -0.044 0.000 1.517 20 C CB -2.262 25.455 27.740 -0.039 0.000 1.923 20 C HN 0.962 nan 8.230 nan 0.000 0.466 21 A N 5.220 128.010 122.820 -0.049 0.000 3.046 21 A HA 0.423 4.743 4.320 0.000 0.000 0.259 21 A C 0.227 177.787 177.584 -0.039 0.000 1.843 21 A CA 0.334 52.345 52.037 -0.044 0.000 1.451 21 A CB -0.669 18.299 19.000 -0.054 0.000 1.025 21 A HN 0.999 nan 8.150 nan 0.000 0.625 22 D N -1.768 118.611 120.400 -0.034 0.000 2.779 22 D HA 0.154 4.794 4.640 0.000 0.000 0.331 22 D C -0.399 175.887 176.300 -0.024 0.000 1.331 22 D CA -0.423 53.559 54.000 -0.030 0.000 0.866 22 D CB -0.058 40.720 40.800 -0.037 0.000 1.409 22 D HN 0.025 nan 8.370 nan 0.000 0.486 23 N N -1.387 117.300 118.700 -0.021 0.000 2.328 23 N HA 0.067 4.807 4.740 0.000 0.000 0.247 23 N C 0.701 176.200 175.510 -0.018 0.000 1.165 23 N CA 0.175 53.215 53.050 -0.017 0.000 0.873 23 N CB -0.174 38.305 38.487 -0.013 0.000 1.125 23 N HN 0.499 nan 8.380 nan 0.000 0.513 24 T N -4.244 110.297 114.554 -0.022 0.000 3.007 24 T HA 0.174 4.524 4.350 0.000 0.000 0.270 24 T C 1.511 176.199 174.700 -0.019 0.000 1.107 24 T CA 1.051 63.138 62.100 -0.022 0.000 1.118 24 T CB -0.338 68.513 68.868 -0.028 0.000 0.889 24 T HN 0.454 nan 8.240 nan 0.000 0.506 25 G N 0.717 109.507 108.800 -0.018 0.000 2.201 25 G HA2 0.081 4.041 3.960 0.000 0.000 0.212 25 G HA3 0.081 4.041 3.960 0.000 0.000 0.212 25 G C 0.163 175.053 174.900 -0.016 0.000 0.994 25 G CA -0.235 44.856 45.100 -0.015 0.000 0.644 25 G HN 1.135 nan 8.290 nan 0.000 0.508 26 A N 0.136 122.944 122.820 -0.020 0.000 2.274 26 A HA 0.837 5.157 4.320 0.000 0.000 0.309 26 A C 1.031 178.602 177.584 -0.022 0.000 1.226 26 A CA 0.234 52.258 52.037 -0.021 0.000 0.853 26 A CB 0.625 19.610 19.000 -0.026 0.000 1.146 26 A HN 0.353 nan 8.150 nan 0.000 0.518 27 R N 1.014 121.502 120.500 -0.019 0.000 2.087 27 R HA 0.147 4.487 4.340 0.000 0.000 0.213 27 R C 0.440 176.729 176.300 -0.020 0.000 1.137 27 R CA 0.594 56.683 56.100 -0.018 0.000 1.022 27 R CB 0.251 30.542 30.300 -0.014 0.000 0.920 27 R HN 0.828 nan 8.270 nan 0.000 0.451 28 E N 1.032 121.221 120.200 -0.019 0.000 2.199 28 E HA 0.374 4.724 4.350 0.000 0.000 0.269 28 E C -1.269 175.317 176.600 -0.023 0.000 0.899 28 E CA -0.383 56.005 56.400 -0.020 0.000 0.772 28 E CB 1.248 30.939 29.700 -0.016 0.000 1.155 28 E HN 0.010 nan 8.360 nan 0.000 0.408 29 L N 3.669 124.876 121.223 -0.027 0.000 2.346 29 L HA 0.512 4.852 4.340 0.000 0.000 0.274 29 L C -0.294 176.559 176.870 -0.027 0.000 1.007 29 L CA -0.917 53.905 54.840 -0.030 0.000 0.818 29 L CB 1.900 43.936 42.059 -0.038 0.000 1.284 29 L HN 0.437 nan 8.230 nan 0.000 0.424 30 K N 2.316 122.701 120.400 -0.026 0.000 2.339 30 K HA 0.446 4.766 4.320 0.000 0.000 0.264 30 K C -1.051 175.533 176.600 -0.026 0.000 0.986 30 K CA -0.617 55.656 56.287 -0.024 0.000 0.866 30 K CB 1.719 34.206 32.500 -0.021 0.000 1.103 30 K HN 0.367 nan 8.250 nan 0.000 0.441 31 V N 6.802 126.699 119.914 -0.028 0.000 2.529 31 V HA 0.007 4.127 4.120 0.000 0.000 0.292 31 V C 1.300 177.379 176.094 -0.024 0.000 1.028 31 V CA 0.442 62.724 62.300 -0.029 0.000 1.074 31 V CB 0.592 32.394 31.823 -0.034 0.000 0.958 31 V HN 0.842 nan 8.190 nan 0.000 0.481 32 I N 2.055 122.615 120.570 -0.017 0.000 3.443 32 I HA 0.150 4.320 4.170 0.000 0.000 0.277 32 I C 0.803 176.920 176.117 0.001 0.000 1.169 32 I CA 0.643 61.937 61.300 -0.010 0.000 1.419 32 I CB 0.710 38.707 38.000 -0.005 0.000 1.331 32 I HN 0.624 nan 8.210 nan 0.000 0.458 33 S N -0.378 115.328 115.700 0.009 0.000 2.596 33 S HA 0.532 5.003 4.470 0.000 0.000 0.270 33 S C -0.877 173.744 174.600 0.034 0.000 1.155 33 S CA -0.493 57.726 58.200 0.031 0.000 0.827 33 S CB 3.059 66.288 63.200 0.049 0.000 1.130 33 S HN -0.174 nan 8.310 nan 0.000 0.467 34 V N 2.258 122.206 119.914 0.055 0.000 2.378 34 V HA 0.333 4.453 4.120 0.000 0.000 0.288 34 V C -0.255 175.931 176.094 0.154 0.000 1.016 34 V CA -0.662 61.678 62.300 0.066 0.000 0.840 34 V CB 0.949 32.742 31.823 -0.050 0.000 0.994 34 V HN 0.961 nan 8.190 nan 0.000 0.431 35 H N 3.911 123.023 119.070 0.069 0.000 3.125 35 H HA 0.338 4.894 4.556 0.000 0.000 0.310 35 H C 1.327 176.722 175.328 0.112 0.000 0.980 35 H CA 1.869 57.966 56.048 0.081 0.000 1.422 35 H CB 0.518 30.322 29.762 0.070 0.000 1.432 35 H HN 1.056 nan 8.280 nan 0.000 0.577 36 G N 3.288 111.905 108.800 -0.305 0.000 2.168 36 G HA2 -0.332 3.628 3.960 0.000 0.000 0.263 36 G HA3 -0.332 3.628 3.960 0.000 0.000 0.263 36 G C -0.153 174.762 174.900 0.024 0.000 0.977 36 G CA 0.500 45.503 45.100 -0.161 0.000 0.659 36 G HN 0.744 nan 8.290 nan 0.000 0.533 37 Y N 1.045 121.316 120.300 -0.049 0.000 2.334 37 Y HA 0.637 5.187 4.550 0.000 0.000 0.328 37 Y C 0.154 176.044 175.900 -0.017 0.000 1.130 37 Y CA -0.517 57.575 58.100 -0.014 0.000 1.163 37 Y CB 2.012 40.478 38.460 0.011 0.000 1.207 37 Y HN 0.310 nan 8.280 nan 0.000 0.471 38 S N 4.318 119.536 115.700 -0.804 0.000 2.750 38 S HA 0.591 5.061 4.470 0.000 0.000 0.276 38 S C -0.073 174.006 174.600 -0.869 0.000 1.165 38 S CA -0.124 57.735 58.200 -0.568 0.000 1.047 38 S CB 0.142 63.170 63.200 -0.287 0.000 1.056 38 S HN 1.147 nan 8.310 nan 0.000 0.481 39 G N 1.968 110.411 108.800 -0.595 0.000 2.873 39 G HA2 0.584 4.544 3.960 0.000 0.000 0.170 39 G HA3 0.584 4.544 3.960 0.000 0.000 0.170 39 G C -0.035 174.793 174.900 -0.119 0.000 1.608 39 G CA 0.049 44.978 45.100 -0.284 0.000 1.084 39 G HN 0.813 nan 8.290 nan 0.000 0.563 40 T N -1.531 113.017 114.554 -0.011 0.000 2.821 40 T HA 0.403 4.753 4.350 0.000 0.000 0.306 40 T C -0.877 173.837 174.700 0.022 0.000 1.313 40 T CA -0.677 61.419 62.100 -0.006 0.000 1.012 40 T CB 1.476 70.341 68.868 -0.005 0.000 1.298 40 T HN 0.492 nan 8.240 nan 0.000 0.502 41 K N 2.347 122.756 120.400 0.015 0.000 2.491 41 K HA -0.023 4.297 4.320 0.000 0.000 0.279 41 K C 0.310 176.931 176.600 0.034 0.000 1.026 41 K CA 0.715 57.017 56.287 0.024 0.000 1.070 41 K CB -0.033 32.476 32.500 0.014 0.000 0.887 41 K HN 0.668 nan 8.250 nan 0.000 0.481 42 N N 0.939 119.672 118.700 0.055 0.000 2.967 42 N HA -0.215 4.525 4.740 0.000 0.000 0.218 42 N C -0.316 175.245 175.510 0.084 0.000 0.870 42 N CA 1.096 54.188 53.050 0.070 0.000 1.030 42 N CB -0.885 37.624 38.487 0.036 0.000 1.027 42 N HN 0.729 nan 8.380 nan 0.000 0.603 43 R N 1.520 122.068 120.500 0.081 0.000 2.390 43 R HA 0.140 4.480 4.340 0.000 0.000 0.291 43 R C -0.566 175.864 176.300 0.218 0.000 1.070 43 R CA -0.229 55.918 56.100 0.078 0.000 1.014 43 R CB 0.373 30.727 30.300 0.089 0.000 1.007 43 R HN 0.043 nan 8.270 nan 0.000 0.466 44 H N 5.032 124.136 119.070 0.058 0.000 2.767 44 H HA 0.157 4.713 4.556 0.000 0.000 0.316 44 H C -1.913 173.447 175.328 0.053 0.000 1.059 44 H CA -2.417 53.657 56.048 0.044 0.000 1.461 44 H CB 0.578 30.349 29.762 0.015 0.000 1.475 44 H HN 0.464 nan 8.280 nan 0.000 0.531 45 P HA -0.008 nan 4.420 nan 0.000 0.261 45 P C -0.210 176.976 177.300 -0.190 0.000 1.203 45 P CA -0.044 63.102 63.100 0.077 0.000 0.767 45 P CB 0.443 32.230 31.700 0.145 0.000 0.785 46 K N 2.409 122.545 120.400 -0.439 0.000 2.118 46 K HA 0.789 5.109 4.320 0.000 0.000 0.267 46 K C -0.646 175.718 176.600 -0.393 0.000 0.991 46 K CA -1.041 55.055 56.287 -0.318 0.000 0.916 46 K CB 1.563 33.958 32.500 -0.176 0.000 1.041 46 K HN 0.345 nan 8.250 nan 0.000 0.455 47 A N 1.567 124.269 122.820 -0.196 0.000 2.435 47 A HA 0.823 5.143 4.320 0.000 0.000 0.304 47 A C -0.643 176.898 177.584 -0.070 0.000 1.064 47 A CA -0.411 51.544 52.037 -0.136 0.000 0.727 47 A CB 1.978 20.917 19.000 -0.101 0.000 1.284 47 A HN 0.907 nan 8.150 nan 0.000 0.415 48 G N -0.522 108.255 108.800 -0.040 0.000 2.788 48 G HA2 0.553 4.513 3.960 0.000 0.000 0.293 48 G HA3 0.553 4.513 3.960 0.000 0.000 0.293 48 G C -0.934 173.965 174.900 -0.001 0.000 1.392 48 G CA -0.834 44.258 45.100 -0.013 0.000 0.810 48 G HN 1.185 nan 8.290 nan 0.000 0.508 49 L N 0.670 121.897 121.223 0.007 0.000 2.559 49 L HA 0.368 4.708 4.340 0.000 0.000 0.274 49 L C 1.466 178.363 176.870 0.046 0.000 1.205 49 L CA 1.964 56.807 54.840 0.004 0.000 0.907 49 L CB 0.384 42.453 42.059 0.017 0.000 1.153 49 L HN 1.619 nan 8.230 nan 0.000 0.490 50 G N 2.536 111.381 108.800 0.074 0.000 2.234 50 G HA2 -0.232 3.728 3.960 0.000 0.000 0.235 50 G HA3 -0.232 3.728 3.960 0.000 0.000 0.235 50 G C 0.116 175.157 174.900 0.235 0.000 0.997 50 G CA 0.074 45.273 45.100 0.165 0.000 0.623 50 G HN 0.649 nan 8.290 nan 0.000 0.514 51 D N 0.632 121.113 120.400 0.135 0.000 2.329 51 D HA 0.440 5.080 4.640 0.000 0.000 0.246 51 D C 0.287 176.647 176.300 0.099 0.000 1.111 51 D CA 0.086 54.169 54.000 0.137 0.000 0.941 51 D CB 1.337 42.177 40.800 0.066 0.000 1.169 51 D HN 0.330 nan 8.370 nan 0.000 0.441 52 K N 1.848 122.320 120.400 0.121 0.000 2.213 52 K HA 0.458 4.778 4.320 0.000 0.000 0.270 52 K C -0.499 176.120 176.600 0.032 0.000 1.002 52 K CA -0.526 55.754 56.287 -0.010 0.000 0.868 52 K CB 0.549 33.026 32.500 -0.037 0.000 1.093 52 K HN 0.447 nan 8.250 nan 0.000 0.454 53 I N -0.111 120.444 120.570 -0.026 0.000 2.785 53 I HA 0.461 4.631 4.170 0.000 0.000 0.302 53 I C -0.522 175.587 176.117 -0.012 0.000 1.069 53 I CA -0.869 60.431 61.300 0.001 0.000 1.045 53 I CB 2.272 40.258 38.000 -0.024 0.000 1.236 53 I HN 0.316 nan 8.210 nan 0.000 0.429 54 T N 3.575 118.136 114.554 0.012 0.000 2.909 54 T HA 0.636 4.986 4.350 0.000 0.000 0.289 54 T C -0.178 174.514 174.700 -0.012 0.000 1.005 54 T CA -0.340 61.762 62.100 0.004 0.000 1.084 54 T CB 1.703 70.585 68.868 0.023 0.000 0.975 54 T HN 0.455 nan 8.240 nan 0.000 0.509 55 V N 1.774 121.676 119.914 -0.020 0.000 3.147 55 V HA 0.700 4.820 4.120 0.000 0.000 0.306 55 V C -0.435 175.646 176.094 -0.022 0.000 1.209 55 V CA -1.064 61.221 62.300 -0.025 0.000 1.023 55 V CB 2.592 34.393 31.823 -0.037 0.000 1.059 55 V HN 1.033 nan 8.190 nan 0.000 0.435 56 S N 1.231 116.918 115.700 -0.021 0.000 2.532 56 S HA 0.775 5.245 4.470 0.000 0.000 0.301 56 S C -0.895 173.693 174.600 -0.021 0.000 1.083 56 S CA -0.714 57.475 58.200 -0.019 0.000 1.025 56 S CB 1.849 65.039 63.200 -0.015 0.000 1.056 56 S HN 0.545 nan 8.310 nan 0.000 0.494 57 V N 3.769 123.672 119.914 -0.019 0.000 2.389 57 V HA 0.221 4.341 4.120 0.000 0.000 0.264 57 V C 1.091 177.175 176.094 -0.017 0.000 1.049 57 V CA -0.150 62.139 62.300 -0.019 0.000 0.932 57 V CB 0.190 32.002 31.823 -0.019 0.000 1.011 57 V HN 1.145 nan 8.190 nan 0.000 0.475 58 T N 3.917 118.461 114.554 -0.017 0.000 2.814 58 T HA 0.073 4.423 4.350 0.000 0.000 0.254 58 T C 0.646 175.338 174.700 -0.013 0.000 1.037 58 T CA 0.954 63.046 62.100 -0.015 0.000 1.143 58 T CB 0.099 68.959 68.868 -0.015 0.000 0.866 58 T HN 0.513 nan 8.240 nan 0.000 0.431 59 K N 0.222 120.614 120.400 -0.014 0.000 2.371 59 K HA 0.624 4.944 4.320 0.000 0.000 0.251 59 K C -0.204 176.388 176.600 -0.013 0.000 0.934 59 K CA -0.652 55.628 56.287 -0.012 0.000 0.798 59 K CB 2.495 34.988 32.500 -0.011 0.000 1.204 59 K HN 0.356 nan 8.250 nan 0.000 0.427 60 G N 0.176 108.969 108.800 -0.012 0.000 2.352 60 G HA2 0.003 3.963 3.960 0.000 0.000 0.283 60 G HA3 0.003 3.963 3.960 0.000 0.000 0.283 60 G C -0.915 173.978 174.900 -0.011 0.000 1.308 60 G CA -0.775 44.318 45.100 -0.012 0.000 0.892 60 G HN 0.578 nan 8.290 nan 0.000 0.504 61 T N -0.356 114.192 114.554 -0.011 0.000 2.926 61 T HA 0.461 4.811 4.350 0.000 0.000 0.307 61 T C -1.249 173.445 174.700 -0.009 0.000 1.059 61 T CA -0.235 61.859 62.100 -0.009 0.000 1.122 61 T CB 1.536 70.398 68.868 -0.009 0.000 0.972 61 T HN 0.213 nan 8.240 nan 0.000 0.545 62 P HA -0.152 nan 4.420 nan 0.000 0.217 62 P C 1.622 178.918 177.300 -0.008 0.000 1.151 62 P CA 1.058 64.153 63.100 -0.008 0.000 0.849 62 P CB 0.096 31.792 31.700 -0.007 0.000 0.787 63 E N -1.436 118.758 120.200 -0.008 0.000 2.106 63 E HA -0.105 4.245 4.350 0.000 0.000 0.192 63 E C 1.892 178.486 176.600 -0.010 0.000 0.984 63 E CA 1.155 57.550 56.400 -0.009 0.000 0.806 63 E CB -0.597 29.098 29.700 -0.009 0.000 0.750 63 E HN 0.277 nan 8.360 nan 0.000 0.458 64 M N 0.089 119.682 119.600 -0.012 0.000 2.287 64 M HA 0.021 4.501 4.480 0.000 0.000 0.266 64 M C 1.218 177.509 176.300 -0.014 0.000 1.079 64 M CA 0.304 55.596 55.300 -0.014 0.000 1.146 64 M CB -0.580 32.010 32.600 -0.016 0.000 1.374 64 M HN -0.089 nan 8.290 nan 0.000 0.435 65 R N 1.051 121.543 120.500 -0.013 0.000 2.638 65 R HA -0.085 4.255 4.340 0.000 0.000 0.268 65 R C 0.552 176.845 176.300 -0.011 0.000 1.006 65 R CA 0.730 56.823 56.100 -0.012 0.000 1.088 65 R CB 0.347 30.641 30.300 -0.010 0.000 0.950 65 R HN 0.320 nan 8.270 nan 0.000 0.419 66 R N 0.074 120.567 120.500 -0.012 0.000 3.862 66 R HA -0.253 4.087 4.340 0.000 0.000 0.470 66 R C -0.322 175.971 176.300 -0.011 0.000 0.879 66 R CA 1.475 57.568 56.100 -0.011 0.000 1.508 66 R CB -0.983 29.311 30.300 -0.009 0.000 2.170 66 R HN 0.726 nan 8.270 nan 0.000 0.496 67 Q N 0.989 120.782 119.800 -0.012 0.000 2.373 67 Q HA 0.276 4.616 4.340 0.000 0.000 0.255 67 Q C -0.274 175.717 176.000 -0.014 0.000 0.980 67 Q CA 0.126 55.922 55.803 -0.013 0.000 0.882 67 Q CB 1.322 30.051 28.738 -0.014 0.000 1.249 67 Q HN -0.055 nan 8.270 nan 0.000 0.438 68 V N 5.321 125.227 119.914 -0.012 0.000 2.318 68 V HA 0.348 4.468 4.120 0.000 0.000 0.271 68 V C -0.152 175.933 176.094 -0.015 0.000 1.030 68 V CA -0.163 62.130 62.300 -0.012 0.000 0.844 68 V CB 0.217 32.036 31.823 -0.007 0.000 1.015 68 V HN 0.540 nan 8.190 nan 0.000 0.460 69 L N 3.462 124.672 121.223 -0.021 0.000 2.283 69 L HA 0.675 5.015 4.340 0.000 0.000 0.259 69 L C -0.044 176.805 176.870 -0.036 0.000 1.027 69 L CA -0.895 53.928 54.840 -0.028 0.000 0.828 69 L CB 2.317 44.356 42.059 -0.034 0.000 1.380 69 L HN 0.414 nan 8.230 nan 0.000 0.425 70 E N 0.203 120.374 120.200 -0.048 0.000 2.283 70 E HA 0.762 5.112 4.350 0.000 0.000 0.267 70 E C -0.853 175.688 176.600 -0.098 0.000 1.045 70 E CA -0.570 55.789 56.400 -0.067 0.000 0.884 70 E CB 2.077 31.729 29.700 -0.079 0.000 1.106 70 E HN 0.633 nan 8.360 nan 0.000 0.408 71 A N 1.125 123.869 122.820 -0.126 0.000 2.599 71 A HA 0.565 4.885 4.320 0.000 0.000 0.290 71 A C -1.565 175.883 177.584 -0.227 0.000 1.101 71 A CA -0.601 51.339 52.037 -0.161 0.000 0.674 71 A CB 1.488 20.418 19.000 -0.116 0.000 1.277 71 A HN 0.310 nan 8.150 nan 0.000 0.419 72 V N 0.989 120.733 119.914 -0.284 0.000 2.448 72 V HA 0.411 4.531 4.120 0.000 0.000 0.295 72 V C -0.241 175.732 176.094 -0.202 0.000 1.025 72 V CA -0.600 61.482 62.300 -0.363 0.000 0.859 72 V CB 1.710 33.118 31.823 -0.691 0.000 0.988 72 V HN 0.720 nan 8.190 nan 0.000 0.431 73 V N 6.287 126.126 119.914 -0.126 0.000 2.446 73 V HA 0.094 4.214 4.120 0.000 0.000 0.276 73 V C 0.947 176.980 176.094 -0.101 0.000 1.030 73 V CA 0.301 62.543 62.300 -0.097 0.000 1.033 73 V CB 1.031 32.817 31.823 -0.062 0.000 0.993 73 V HN 0.734 nan 8.190 nan 0.000 0.477 74 V N 5.247 125.072 119.914 -0.148 0.000 2.795 74 V HA 0.203 4.323 4.120 0.000 0.000 0.243 74 V C 0.929 176.794 176.094 -0.382 0.000 1.069 74 V CA 1.048 63.234 62.300 -0.190 0.000 1.089 74 V CB -0.019 31.706 31.823 -0.164 0.000 0.756 74 V HN 0.835 nan 8.190 nan 0.000 0.471 75 R N 0.306 120.542 120.500 -0.441 0.000 2.771 75 R HA 0.676 5.016 4.340 0.000 0.000 0.274 75 R C -1.247 174.845 176.300 -0.346 0.000 0.987 75 R CA -0.579 55.041 56.100 -0.801 0.000 0.908 75 R CB 2.140 31.943 30.300 -0.829 0.000 1.213 75 R HN 0.420 nan 8.270 nan 0.000 0.468 76 Q N 0.581 120.277 119.800 -0.172 0.000 2.435 76 Q HA 0.426 4.766 4.340 0.000 0.000 0.282 76 Q C -0.364 175.744 176.000 0.179 0.000 1.020 76 Q CA -1.046 54.774 55.803 0.028 0.000 0.820 76 Q CB 2.169 30.921 28.738 0.023 0.000 1.436 76 Q HN 0.463 nan 8.270 nan 0.000 0.395 77 R N 0.363 120.932 120.500 0.114 0.000 2.090 77 R HA 0.023 4.363 4.340 0.000 0.000 0.228 77 R C 0.200 176.556 176.300 0.093 0.000 1.110 77 R CA 0.760 56.928 56.100 0.112 0.000 0.973 77 R CB -0.025 30.315 30.300 0.067 0.000 0.869 77 R HN 0.438 nan 8.270 nan 0.000 0.440 78 K N 2.116 122.561 120.400 0.074 0.000 2.412 78 K HA 0.073 4.393 4.320 0.000 0.000 0.281 78 K C -2.458 174.186 176.600 0.073 0.000 1.027 78 K CA -1.864 54.457 56.287 0.057 0.000 0.989 78 K CB 0.592 33.117 32.500 0.041 0.000 0.935 78 K HN -0.212 nan 8.250 nan 0.000 0.475 79 P HA 0.064 nan 4.420 nan 0.000 0.269 79 P C -0.714 176.617 177.300 0.052 0.000 1.215 79 P CA 0.004 63.129 63.100 0.042 0.000 0.780 79 P CB 0.347 32.057 31.700 0.017 0.000 0.898 80 I N -1.397 119.206 120.570 0.056 0.000 2.740 80 I HA 0.658 4.828 4.170 0.000 0.000 0.303 80 I C -0.482 175.657 176.117 0.036 0.000 1.044 80 I CA -1.468 59.866 61.300 0.057 0.000 1.064 80 I CB 2.762 40.815 38.000 0.089 0.000 1.249 80 I HN 0.108 nan 8.210 nan 0.000 0.433 81 R N 4.498 125.017 120.500 0.030 0.000 2.294 81 R HA 0.522 4.862 4.340 0.000 0.000 0.319 81 R C -0.742 175.570 176.300 0.021 0.000 0.984 81 R CA -0.628 55.484 56.100 0.020 0.000 0.861 81 R CB 1.161 31.470 30.300 0.016 0.000 1.104 81 R HN 0.769 nan 8.270 nan 0.000 0.451 82 R N 4.265 124.774 120.500 0.014 0.000 2.500 82 R HA 0.204 4.544 4.340 0.000 0.000 0.277 82 R C -1.738 174.568 176.300 0.010 0.000 1.026 82 R CA -1.944 54.164 56.100 0.014 0.000 1.058 82 R CB 0.917 31.224 30.300 0.011 0.000 1.078 82 R HN 0.492 nan 8.270 nan 0.000 0.509 83 P HA -0.241 nan 4.420 nan 0.000 0.218 83 P C 0.346 177.649 177.300 0.005 0.000 1.150 83 P CA 1.499 64.604 63.100 0.007 0.000 0.841 83 P CB 0.076 31.780 31.700 0.007 0.000 0.784 84 D N -2.466 117.936 120.400 0.003 0.000 2.319 84 D HA 0.047 4.687 4.640 0.000 0.000 0.230 84 D C 1.384 177.684 176.300 -0.000 0.000 1.094 84 D CA 0.623 54.623 54.000 0.001 0.000 0.856 84 D CB -0.425 40.375 40.800 -0.000 0.000 0.915 84 D HN 0.230 nan 8.370 nan 0.000 0.517 85 G N 0.619 109.420 108.800 0.001 0.000 2.363 85 G HA2 -0.309 3.651 3.960 0.000 0.000 0.238 85 G HA3 -0.309 3.651 3.960 0.000 0.000 0.238 85 G C 0.641 175.540 174.900 -0.002 0.000 1.062 85 G CA 0.398 45.498 45.100 0.001 0.000 0.629 85 G HN 0.457 nan 8.290 nan 0.000 0.514 86 T N 3.851 118.402 114.554 -0.005 0.000 2.933 86 T HA 0.393 4.743 4.350 0.000 0.000 0.306 86 T C 0.756 175.449 174.700 -0.011 0.000 1.045 86 T CA 0.221 62.315 62.100 -0.011 0.000 1.143 86 T CB 0.594 69.453 68.868 -0.015 0.000 1.003 86 T HN 0.374 nan 8.240 nan 0.000 0.540 87 R N 1.944 122.434 120.500 -0.017 0.000 2.457 87 R HA 0.609 4.949 4.340 0.000 0.000 0.284 87 R C -0.734 175.542 176.300 -0.040 0.000 1.024 87 R CA -0.610 55.480 56.100 -0.017 0.000 1.025 87 R CB 1.143 31.435 30.300 -0.014 0.000 1.063 87 R HN 0.382 nan 8.270 nan 0.000 0.493 88 V N 2.876 122.763 119.914 -0.044 0.000 2.577 88 V HA 0.444 4.564 4.120 0.000 0.000 0.303 88 V C -0.325 175.692 176.094 -0.129 0.000 1.042 88 V CA -0.886 61.344 62.300 -0.116 0.000 0.872 88 V CB 2.014 33.771 31.823 -0.110 0.000 0.998 88 V HN 0.759 nan 8.190 nan 0.000 0.423 89 K N 3.123 123.378 120.400 -0.241 0.000 2.477 89 K HA 0.806 5.126 4.320 0.000 0.000 0.255 89 K C -1.639 174.740 176.600 -0.368 0.000 0.952 89 K CA -0.751 55.444 56.287 -0.153 0.000 0.826 89 K CB 2.383 34.863 32.500 -0.033 0.000 1.331 89 K HN 0.274 nan 8.250 nan 0.000 0.437 90 F N 0.405 120.358 119.950 0.004 0.000 2.525 90 F HA 0.283 4.810 4.527 0.000 0.000 0.346 90 F C 1.796 177.598 175.800 0.002 0.000 1.072 90 F CA -0.851 57.151 58.000 0.003 0.000 1.033 90 F CB 1.031 40.033 39.000 0.003 0.000 1.324 90 F HN 0.758 nan 8.300 nan 0.000 0.491 91 E N 0.243 120.569 120.200 0.210 0.000 2.285 91 E HA -0.068 4.282 4.350 0.000 0.000 0.194 91 E C -0.590 176.068 176.600 0.097 0.000 0.997 91 E CA 0.863 57.329 56.400 0.110 0.000 0.845 91 E CB -0.060 29.691 29.700 0.084 0.000 0.782 91 E HN 0.767 nan 8.360 nan 0.000 0.491 92 D N -1.157 119.315 120.400 0.119 0.000 2.759 92 D HA 0.144 4.784 4.640 0.000 0.000 0.321 92 D C -0.798 175.524 176.300 0.037 0.000 1.267 92 D CA -0.741 53.295 54.000 0.061 0.000 0.933 92 D CB -0.115 40.704 40.800 0.032 0.000 1.431 92 D HN -0.187 nan 8.370 nan 0.000 0.504 93 N N -0.523 118.177 118.700 -0.000 0.000 2.372 93 N HA 0.679 5.419 4.740 0.000 0.000 0.291 93 N C -0.969 174.506 175.510 -0.057 0.000 1.024 93 N CA -0.455 52.575 53.050 -0.034 0.000 0.873 93 N CB 1.888 40.363 38.487 -0.021 0.000 1.206 93 N HN 0.672 nan 8.380 nan 0.000 0.486 94 A N 0.642 123.403 122.820 -0.099 0.000 2.549 94 A HA 0.872 5.192 4.320 0.000 0.000 0.297 94 A C -1.437 176.079 177.584 -0.113 0.000 1.061 94 A CA -0.669 51.310 52.037 -0.096 0.000 0.690 94 A CB 1.641 20.583 19.000 -0.097 0.000 1.287 94 A HN 0.696 nan 8.150 nan 0.000 0.402 95 A N 0.467 123.229 122.820 -0.095 0.000 2.498 95 A HA 0.777 5.097 4.320 0.000 0.000 0.298 95 A C -1.260 176.264 177.584 -0.100 0.000 1.075 95 A CA -0.526 51.447 52.037 -0.106 0.000 0.714 95 A CB 1.576 20.517 19.000 -0.097 0.000 1.299 95 A HN 1.447 nan 8.150 nan 0.000 0.407 96 V N 2.901 122.744 119.914 -0.119 0.000 2.384 96 V HA 0.302 4.422 4.120 0.000 0.000 0.287 96 V C 0.119 176.140 176.094 -0.123 0.000 1.020 96 V CA -0.318 61.917 62.300 -0.108 0.000 0.850 96 V CB 1.248 33.006 31.823 -0.108 0.000 0.987 96 V HN 0.750 nan 8.190 nan 0.000 0.436 97 I N 4.834 125.347 120.570 -0.095 0.000 2.752 97 I HA 0.178 4.348 4.170 0.000 0.000 0.287 97 I C -0.005 176.049 176.117 -0.105 0.000 1.188 97 I CA 0.554 61.798 61.300 -0.094 0.000 1.427 97 I CB 0.759 38.719 38.000 -0.067 0.000 1.365 97 I HN 0.282 nan 8.210 nan 0.000 0.585 98 V N 4.556 124.399 119.914 -0.117 0.000 3.078 98 V HA 0.266 4.386 4.120 0.000 0.000 0.311 98 V C -0.586 175.455 176.094 -0.088 0.000 1.138 98 V CA -0.650 61.578 62.300 -0.120 0.000 1.007 98 V CB 2.419 34.123 31.823 -0.199 0.000 1.045 98 V HN 0.929 nan 8.190 nan 0.000 0.432 99 D N 0.716 121.076 120.400 -0.067 0.000 2.539 99 D HA 0.162 4.802 4.640 0.000 0.000 0.280 99 D C 0.994 177.268 176.300 -0.043 0.000 1.208 99 D CA -0.180 53.792 54.000 -0.046 0.000 1.088 99 D CB 0.422 41.204 40.800 -0.030 0.000 1.149 99 D HN 0.597 nan 8.370 nan 0.000 0.596 100 E N -1.168 119.016 120.200 -0.027 0.000 2.204 100 E HA -0.172 4.178 4.350 0.000 0.000 0.195 100 E C 0.564 177.156 176.600 -0.013 0.000 0.990 100 E CA 0.878 57.267 56.400 -0.019 0.000 0.821 100 E CB -0.009 29.687 29.700 -0.008 0.000 0.750 100 E HN 0.305 nan 8.360 nan 0.000 0.477 101 N N 0.675 119.370 118.700 -0.009 0.000 2.235 101 N HA 0.010 4.750 4.740 0.000 0.000 0.209 101 N C -0.673 174.846 175.510 0.015 0.000 1.122 101 N CA 0.351 53.404 53.050 0.005 0.000 0.845 101 N CB 0.704 39.195 38.487 0.007 0.000 1.004 101 N HN 0.207 nan 8.380 nan 0.000 0.499 102 E N 0.081 120.278 120.200 -0.005 0.000 3.070 102 E HA -0.145 4.205 4.350 0.000 0.000 0.285 102 E C -1.133 175.465 176.600 -0.004 0.000 0.972 102 E CA 0.569 56.967 56.400 -0.003 0.000 0.915 102 E CB -0.861 28.909 29.700 0.116 0.000 1.466 102 E HN 0.345 nan 8.360 nan 0.000 0.432 103 D N 1.317 121.708 120.400 -0.014 0.000 2.225 103 D HA 0.177 4.817 4.640 0.000 0.000 0.248 103 D C -2.131 174.148 176.300 -0.036 0.000 1.096 103 D CA -1.631 52.362 54.000 -0.012 0.000 0.863 103 D CB 0.934 41.731 40.800 -0.006 0.000 1.156 103 D HN -0.068 nan 8.370 nan 0.000 0.450 104 P HA -0.024 nan 4.420 nan 0.000 0.264 104 P C 0.656 177.933 177.300 -0.040 0.000 1.183 104 P CA -0.022 63.048 63.100 -0.050 0.000 0.763 104 P CB 1.293 32.969 31.700 -0.039 0.000 0.807 105 R N 2.785 123.257 120.500 -0.046 0.000 2.092 105 R HA -0.017 4.323 4.340 0.000 0.000 0.231 105 R C 1.388 177.671 176.300 -0.028 0.000 1.119 105 R CA 1.332 57.411 56.100 -0.036 0.000 0.970 105 R CB -0.484 29.793 30.300 -0.039 0.000 0.864 105 R HN 0.648 nan 8.270 nan 0.000 0.440 106 G N -1.442 107.340 108.800 -0.030 0.000 2.535 106 G HA2 0.106 4.066 3.960 0.000 0.000 0.282 106 G HA3 0.106 4.066 3.960 0.000 0.000 0.282 106 G C 0.209 175.098 174.900 -0.019 0.000 1.350 106 G CA -0.100 44.986 45.100 -0.024 0.000 1.039 106 G HN 0.184 nan 8.290 nan 0.000 0.509 107 T N -0.406 114.139 114.554 -0.015 0.000 3.018 107 T HA 0.223 4.573 4.350 0.000 0.000 0.246 107 T C 0.453 175.147 174.700 -0.010 0.000 1.026 107 T CA 0.562 62.655 62.100 -0.011 0.000 1.081 107 T CB 0.157 69.020 68.868 -0.009 0.000 0.970 107 T HN 0.511 nan 8.240 nan 0.000 0.475 108 E N 0.862 121.056 120.200 -0.011 0.000 2.266 108 E HA 0.556 4.906 4.350 0.000 0.000 0.268 108 E C -1.271 175.321 176.600 -0.013 0.000 0.879 108 E CA -0.532 55.862 56.400 -0.010 0.000 0.762 108 E CB 2.307 32.003 29.700 -0.007 0.000 1.199 108 E HN 0.145 nan 8.360 nan 0.000 0.422 109 L N 2.265 123.481 121.223 -0.012 0.000 2.322 109 L HA 0.493 4.833 4.340 0.000 0.000 0.279 109 L C -0.112 176.752 176.870 -0.011 0.000 1.036 109 L CA -0.837 53.993 54.840 -0.016 0.000 0.807 109 L CB 1.041 43.090 42.059 -0.017 0.000 1.226 109 L HN 0.342 nan 8.230 nan 0.000 0.433 110 K N 1.372 121.764 120.400 -0.014 0.000 2.164 110 K HA 0.684 5.004 4.320 0.000 0.000 0.258 110 K C 0.137 176.735 176.600 -0.004 0.000 0.951 110 K CA -0.416 55.867 56.287 -0.007 0.000 0.844 110 K CB 1.884 34.379 32.500 -0.009 0.000 1.099 110 K HN 0.808 nan 8.250 nan 0.000 0.435 111 G N 2.923 111.728 108.800 0.009 0.000 2.860 111 G HA2 -0.185 3.775 3.960 0.000 0.000 0.553 111 G HA3 -0.185 3.775 3.960 0.000 0.000 0.553 111 G C -2.541 172.378 174.900 0.032 0.000 1.439 111 G CA -1.080 44.035 45.100 0.024 0.000 0.879 111 G HN 0.455 nan 8.290 nan 0.000 0.545 112 P HA 0.575 nan 4.420 nan 0.000 0.274 112 P C 0.079 177.420 177.300 0.069 0.000 1.260 112 P CA -0.090 63.071 63.100 0.103 0.000 0.793 112 P CB 0.767 32.578 31.700 0.185 0.000 1.048 113 I N -1.099 119.526 120.570 0.093 0.000 2.894 113 I HA 0.384 4.554 4.170 0.000 0.000 0.302 113 I C -0.153 176.036 176.117 0.121 0.000 1.188 113 I CA -1.416 59.896 61.300 0.020 0.000 1.014 113 I CB 2.274 40.279 38.000 0.007 0.000 1.242 113 I HN 0.315 nan 8.210 nan 0.000 0.430 114 A N 3.726 126.593 122.820 0.077 0.000 2.409 114 A HA 0.308 4.628 4.320 0.000 0.000 0.262 114 A C 1.233 178.888 177.584 0.118 0.000 1.113 114 A CA -0.349 51.810 52.037 0.204 0.000 0.790 114 A CB 0.259 19.373 19.000 0.190 0.000 1.046 114 A HN 0.947 nan 8.150 nan 0.000 0.496 115 R N 1.533 122.101 120.500 0.114 0.000 2.159 115 R HA -0.186 4.154 4.340 0.000 0.000 0.237 115 R C 0.746 177.080 176.300 0.056 0.000 1.131 115 R CA 2.070 58.213 56.100 0.072 0.000 0.982 115 R CB -0.302 30.032 30.300 0.058 0.000 0.868 115 R HN 0.695 nan 8.270 nan 0.000 0.453 116 E N 0.963 121.201 120.200 0.064 0.000 2.106 116 E HA -0.083 4.267 4.350 0.000 0.000 0.192 116 E C 2.041 178.664 176.600 0.038 0.000 0.984 116 E CA 1.396 57.821 56.400 0.043 0.000 0.806 116 E CB -0.037 29.693 29.700 0.050 0.000 0.750 116 E HN 0.154 nan 8.360 nan 0.000 0.458 117 V N 1.100 121.057 119.914 0.072 0.000 2.307 117 V HA -0.257 3.863 4.120 0.000 0.000 0.245 117 V C 2.274 178.445 176.094 0.129 0.000 1.045 117 V CA 1.716 64.093 62.300 0.129 0.000 1.024 117 V CB -0.960 30.940 31.823 0.128 0.000 0.651 117 V HN 0.345 nan 8.190 nan 0.000 0.449 118 A N -0.442 122.430 122.820 0.087 0.000 1.892 118 A HA -0.362 3.958 4.320 0.000 0.000 0.218 118 A C 2.300 179.909 177.584 0.040 0.000 1.188 118 A CA 2.487 54.567 52.037 0.071 0.000 0.631 118 A CB -0.653 18.378 19.000 0.052 0.000 0.822 118 A HN 0.617 nan 8.150 nan 0.000 0.447 119 Q N -0.602 119.205 119.800 0.011 0.000 2.050 119 Q HA -0.232 4.108 4.340 0.000 0.000 0.202 119 Q C 2.400 178.351 176.000 -0.083 0.000 0.980 119 Q CA 1.841 57.629 55.803 -0.024 0.000 0.840 119 Q CB -0.216 28.508 28.738 -0.024 0.000 0.898 119 Q HN 0.710 nan 8.270 nan 0.000 0.424 120 R N -0.852 119.553 120.500 -0.157 0.000 2.075 120 R HA -0.070 4.270 4.340 0.000 0.000 0.232 120 R C -0.007 175.956 176.300 -0.561 0.000 1.126 120 R CA 1.001 56.857 56.100 -0.407 0.000 0.963 120 R CB 0.038 29.986 30.300 -0.586 0.000 0.858 120 R HN 0.141 nan 8.270 nan 0.000 0.435 121 F N 0.033 119.976 119.950 -0.011 0.000 2.319 121 F HA 0.344 4.871 4.527 -0.000 0.000 0.356 121 F C 1.271 177.063 175.800 -0.013 0.000 1.100 121 F CA -0.621 57.369 58.000 -0.017 0.000 1.220 121 F CB 1.445 40.430 39.000 -0.025 0.000 1.506 121 F HN 0.091 nan 8.300 nan 0.000 0.512 122 G N 0.940 109.794 108.800 0.091 0.000 2.476 122 G HA2 -0.349 3.611 3.960 0.000 0.000 0.218 122 G HA3 -0.349 3.611 3.960 0.000 0.000 0.218 122 G C 1.837 176.775 174.900 0.064 0.000 1.164 122 G CA 1.364 46.499 45.100 0.058 0.000 0.768 122 G HN 0.571 nan 8.290 nan 0.000 0.560 123 S N 0.019 115.762 115.700 0.070 0.000 2.419 123 S HA -0.051 4.419 4.470 0.000 0.000 0.233 123 S C 2.234 176.860 174.600 0.043 0.000 1.016 123 S CA 1.362 59.591 58.200 0.047 0.000 0.974 123 S CB -0.259 62.964 63.200 0.039 0.000 0.786 123 S HN 0.130 nan 8.310 nan 0.000 0.492 124 V N 2.257 122.211 119.914 0.067 0.000 2.379 124 V HA -0.030 4.090 4.120 0.000 0.000 0.245 124 V C 3.140 179.258 176.094 0.040 0.000 1.044 124 V CA 1.463 63.787 62.300 0.040 0.000 1.036 124 V CB -1.466 30.385 31.823 0.047 0.000 0.664 124 V HN 0.653 nan 8.190 nan 0.000 0.453 125 A N 0.904 123.760 122.820 0.060 0.000 1.865 125 A HA -0.169 4.151 4.320 0.000 0.000 0.217 125 A C 2.022 179.625 177.584 0.031 0.000 1.191 125 A CA 1.876 53.940 52.037 0.046 0.000 0.623 125 A CB -0.827 18.202 19.000 0.048 0.000 0.826 125 A HN 0.679 nan 8.150 nan 0.000 0.444 126 S N -1.098 114.619 115.700 0.028 0.000 3.593 126 S HA 0.547 5.017 4.470 0.000 0.000 0.224 126 S C 0.487 175.096 174.600 0.015 0.000 1.333 126 S CA 0.389 58.600 58.200 0.020 0.000 1.164 126 S CB -0.075 63.136 63.200 0.018 0.000 1.281 126 S HN 1.260 nan 8.310 nan 0.000 0.457 127 A N -0.187 122.641 122.820 0.013 0.000 2.604 127 A HA 0.678 4.998 4.320 0.000 0.000 0.157 127 A C 0.699 178.287 177.584 0.007 0.000 1.680 127 A CA 0.169 52.211 52.037 0.007 0.000 1.227 127 A CB -0.454 18.547 19.000 0.002 0.000 1.493 127 A HN 0.952 nan 8.150 nan 0.000 0.453 128 A N 0.635 123.462 122.820 0.012 0.000 2.409 128 A HA 0.517 4.837 4.320 0.000 0.000 0.262 128 A C 1.142 178.736 177.584 0.016 0.000 1.113 128 A CA 0.814 52.860 52.037 0.014 0.000 0.790 128 A CB 0.012 19.024 19.000 0.021 0.000 1.046 128 A HN 0.273 nan 8.150 nan 0.000 0.496 129 T N 2.438 117.001 114.554 0.015 0.000 2.851 129 T HA 0.073 4.423 4.350 0.000 0.000 0.262 129 T C 0.646 175.359 174.700 0.022 0.000 1.043 129 T CA 1.345 63.455 62.100 0.016 0.000 1.140 129 T CB -0.217 68.659 68.868 0.014 0.000 0.872 129 T HN 0.664 nan 8.240 nan 0.000 0.446 130 M N 0.589 120.207 119.600 0.030 0.000 2.464 130 M HA 0.524 5.004 4.480 0.000 0.000 0.308 130 M C -1.370 174.961 176.300 0.052 0.000 1.127 130 M CA -0.432 54.892 55.300 0.040 0.000 0.913 130 M CB 3.101 35.728 32.600 0.046 0.000 1.689 130 M HN -0.060 nan 8.290 nan 0.000 0.445 131 I N 3.042 123.645 120.570 0.055 0.000 2.476 131 I HA 0.418 4.588 4.170 0.000 0.000 0.281 131 I C -0.688 175.473 176.117 0.073 0.000 1.040 131 I CA -0.701 60.640 61.300 0.067 0.000 1.094 131 I CB 1.482 39.513 38.000 0.051 0.000 1.219 131 I HN 0.410 nan 8.210 nan 0.000 0.450 132 V N 0.000 119.979 119.914 0.109 0.000 2.409 132 V HA 0.000 4.120 4.120 0.000 0.000 0.244 132 V CA 0.000 62.350 62.300 0.084 0.000 1.235 132 V CB 0.000 31.870 31.823 0.078 0.000 1.184 132 V HN 0.000 nan 8.190 nan 0.000 0.556